Cyclododecanone

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for Cyclododecanone are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the Cyclododecanone?

The molecule Cyclododecanone presents a molecular formula of C12H22O and its IUPAC name is cyclododecanone.

Cyclododecanone is a molecule composed of a cyclohexane ring with a ketone group attached to the ring. The molecule has a molecular weight of 166.26 g/mol and a boiling point of 351.3°C. The molecule is insoluble in water but soluble in organic solvents. Cyclododecanone is used as a starting material in the synthesis of various chemicals..

3D structure

Cartesian coordinates

Geometry of Cyclododecanone in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

Cyclododecanone SXVPOSFURRDKBO-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Cyclododecanone

 

Molecule descriptors

 
IUPAC namecyclododecanone
InChI codeInChI=1S/C6H11Cl/c7-6-4-2-1-3-5-6/h6H,1-5H2
InChI KeySXVPOSFURRDKBO-UHFFFAOYSA-N
SMILESO=C1CCCCCCCCCCC1

Other names (synonyms)

IUPAC nomenclature provides a standardized method for naming chemical compounds. Although this system is widely used in chemistry, many chemical compounds have also other names commonly used in different contexts. These synonyms can come from a variety of sources and are used for a variety of purposes.

One common source of synonyms for chemical compounds is the common or trivial names, assigned on the basis of appearance, properties, or origin of the molecule.

Another source of synonyms are historical or obsolete names employed in the past, however replaced nowadays by more modern or standardized names.

In addition to common and historical names, chemical compounds may also have synonyms that are specific to a particular field or industry.

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:

Physico-Chemical properties

IUPAC namecyclododecanone
Molecular formulaC12H22O
Molecular weight182.302
Melting point (ºC)60
Boiling point (ºC)-
Density (g/cm3)0.906
Molar refractivity57.88
LogP3.9
Topological polar surface area-

LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.

The n-octanol/water partition coeficient (Kow) data is applied in toxicology and drug research. Kow values are used, to guess the environmental fate of persistent organic pollutants. High partition coefficients values, tend to accumulate in the fatty tissue of organisms. Molecules with a log(Kow) (or LogP) greater than 5 are considered to bioaccumulate.

TPSA values are the sum of the surface area over all polar atoms or molecules, mainly oxygen and nitrogen, also including hydrogen atoms.

In medicinal chemistry, TPSA is used to assess the ability of a drug to permeabilise cells.

For molecules to penetrate the blood-brain barrier (and act on receptors in the central nervous system), TPSA values below 90 Å2 are required. Thus, molecules with a polar surface area greater than 140 Å2 tend to be poorly permeable to cell membranes.